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Refinement and Extension of COSMO-RS-Trained Fragment Contribution Models for Predicting Partition Properties of C10–20 Chlorinated Paraffin Congeners

preprint
submitted on 22.03.2021, 02:12 and posted on 23.03.2021, 09:37 by Satoshi Endo
COSMO-RS-trained fragment contribution models (FCMs) to predict partition properties of chlorinated paraffin (CP) congeners were refined and extended. The improvement includes (i) the use of an improved conformer generation method for COSMO-RS, (ii) extension of training and validation sets for FCMs up to C20 congeners covering short-chain (SCCPs), medium-chain (MCCPs) and long-chain CPs (LCCPs), and (iii) more realistic simulation of industrial CP mixture compositions by using a stochastic algorithm. Extension of the training set markedly improved the accuracy of model predictions for MCCPs and LCCPs, as compared to the previous study. The predicted values of the log octanol/water partition coefficients (Kow) for CP mixtures agreed well with experimentally determined values from the literature. Using the established FCMs, this study provided a set of quantum chemically based predictions for 193 congener groups (C10–20, Cl0–21) regarding Kow, air/water (Kaw), and octanol/air (Koa) partition coefficients, subcooled liquid vapor pressure (VP) and aqueous solubility (Sw) in a temperature range of 5–45 °C as well as the respective enthalpy and internal energy changes.

This is a preprint version and has not yet been peer reviewed.

Funding

Environment Research and Technology Development Fund SII-3-1 (JPMEERF18S20300), the Environmental Restoration and Conservation Agency

History

Email Address of Submitting Author

endo.satoshi@nies.go.jp

Institution

National Institute for Environmental Studies (NIES)

Country

Japan

ORCID For Submitting Author

0000-0001-8702-1602

Declaration of Conflict of Interest

There are no conflicts to declare.

Version Notes

Version 1.0 (March 22, 2021)

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